Global minima for clusters interacting with the Gupta Na potential up to N=379. For each minimum the energy and point group are given.
Click on a label to access the points file for the structure in Cartesian coordinates.
Alternatively, click here to access a tar file containing all the points.
| N | PG | Energy | N | PG | Energy | N | PG | Energy | N | PG | Energy | N | PG | Energy | ||||
| 3 | D3h | -1.159644 | 79 | C2v | -69.712379 | 155 | C1 | -145.169142 | 231 | Cs | -222.477833 | 307 | C2v | -301.214554 | ||||
| 4 | Td | -1.838004 | 80 | Cs | -70.694899 | 156 | Cs | -146.160292 | 232 | Cs | -223.483769 | 308 | C5v | -302.213363 | ||||
| 5 | D3h | -2.512913 | 81 | C2v | -71.677502 | 157 | C2v | -147.159075 | 233 | C1 | -224.535592 | 309 | Ih | -303.212162 | ||||
| 6 | Oh | -3.268232 | 82 | Cs | -72.646022 | 158 | C1 | -148.135423 | 234 | Cs | -225.590256 | 310 | Cs | -304.210948 | ||||
| 7 | D5h | -3.980488 | 83 | D3 | -73.592774 | 159 | C1 | -149.134524 | 235 | Cs | -226.590223 | 311 | C2v | -305.298037 | ||||
| 8 | D2d | -4.718604 | 84 | C1 | -74.559063 | 160 | Cs | -150.157598 | 236 | C5v | -227.630112 | 312 | Cs | -306.305810 | ||||
| 9 | D3h | -5.469023 | 85 | C3v | -75.547480 | 161 | Cs | -151.166347 | 237 | C5v | -228.628637 | 313 | Cs | -307.315332 | ||||
| 10 | C3v | -6.250815 | 86 | C3 | -76.531024 | 162 | Cs | -152.189864 | 238 | C1 | -229.676198 | 314 | Cs | -308.323779 | ||||
| 11 | C2v | -7.047212 | 87 | Cs | -77.504794 | 163 | Cs | -153.207737 | 239 | Cs | -230.743517 | 315 | C2v | -309.331381 | ||||
| 12 | C5v | -7.931467 | 88 | C3v | -78.483387 | 164 | Cs | -154.256060 | 240 | C1 | -231.783043 | 316 | Cs | -310.330741 | ||||
| 13 | Ih | -8.888411 | 89 | C3v | -79.461398 | 165 | Cs | -155.311681 | 241 | C5v | -232.875884 | 317 | C1 | -311.349409 | ||||
| 14 | C3v | -9.603668 | 90 | C1 | -80.445707 | 166 | C5v | -156.396694 | 242 | C5v | -233.875906 | 318 | C1 | -312.384761 | ||||
| 15 | D6d | -10.438991 | 91 | C1 | -81.440750 | 167 | Cs | -157.396349 | 243 | Cs | -234.902291 | 319 | C1 | -313.418936 | ||||
| 16 | D3h | -11.236269 | 92 | T | -82.437176 | 168 | Cs | -158.395992 | 244 | Cs | -235.901904 | 320 | Cs | -314.506202 | ||||
| 17 | Td | -12.050330 | 93 | C1 | -83.350670 | 169 | Cs | -159.395572 | 245 | Cs | -236.928476 | 321 | C1 | -315.514278 | ||||
| 18 | C5v | -12.917979 | 94 | C1 | -84.334980 | 170 | Cs | -160.395078 | 246 | C5 | -237.968093 | 322 | Cs | -316.528853 | ||||
| 19 | D5h | -13.863720 | 95 | C3 | -85.320620 | 171 | C5v | -161.394563 | 247 | C5 | -238.967424 | 323 | C1 | -317.536891 | ||||
| 20 | C2v | -14.686968 | 96 | Cs | -86.277663 | 172 | C5v | -162.393691 | 248 | C5 | -239.966482 | 324 | C1 | -318.545487 | ||||
| 21 | C2v | -15.508373 | 97 | C2v | -87.271991 | 173 | C5v | -163.392487 | 249 | Cs | -240.979187 | 325 | C1 | -319.554139 | ||||
| 22 | Cs | -16.388969 | 98 | Cs | -88.265920 | 174 | C1 | -164.360255 | 250 | C1 | -241.979142 | 326 | Cs | -320.591492 | ||||
| 23 | D3h | -17.344617 | 99 | C2v | -89.260166 | 175 | Cs | -165.351025 | 251 | C1 | -242.994183 | 327 | C1 | -321.622151 | ||||
| 24 | Cs | -18.168084 | 100 | C1 | -90.231508 | 176 | C1 | -166.350654 | 252 | C3v | -244.053410 | 328 | C5v | -322.708863 | ||||
| 25 | C1 | -19.051823 | 101 | D3 | -91.225567 | 177 | Cs | -167.350203 | 253 | C1 | -245.097869 | 329 | Cs | -323.735327 | ||||
| 26 | Td | -20.014727 | 102 | Cs | -92.170941 | 178 | C1 | -168.349327 | 254 | C1 | -246.126891 | 330 | Cs | -324.787324 | ||||
| 27 | Cs | -20.838122 | 103 | C2v | -93.155010 | 179 | C1 | -169.348307 | 255 | Cs | -247.184381 | 331 | C1 | -325.824411 | ||||
| 28 | T | -21.739771 | 104 | D5 | -94.156307 | 180 | C1 | -170.367811 | 256 | Cs | -248.206214 | 332 | Cs | -326.865471 | ||||
| 29 | D3h | -22.673854 | 105 | C5 | -95.155821 | 181 | C2v | -171.403037 | 257 | C1 | -249.263987 | 333 | C1 | -327.902825 | ||||
| 30 | C2v | -23.500157 | 106 | D5 | -96.155315 | 182 | Cs | -172.404983 | 258 | Cs | -250.321648 | 334 | Cs | -328.940187 | ||||
| 31 | C1 | -24.381282 | 107 | C1 | -97.151882 | 183 | C1 | -173.408969 | 259 | C1 | -251.342470 | 335 | C1 | -329.982985 | ||||
| 32 | C2v | -25.333450 | 108 | C1 | -98.148768 | 184 | C1 | -174.459475 | 260 | C1 | -252.401363 | 336 | Cs | -331.029448 | ||||
| 33 | D3 | -26.216596 | 109 | C1 | -99.146087 | 185 | C1 | -175.511656 | 261 | C5v | -253.495588 | 337 | C1 | -332.066615 | ||||
| 34 | T | -27.177692 | 110 | C5 | -100.144949 | 186 | C2v | -176.596719 | 262 | C5v | -254.605314 | 338 | Cs | -333.103679 | ||||
| 35 | D3 | -28.066153 | 111 | C5 | -101.144686 | 187 | Cs | -177.596524 | 263 | Cs | -255.628665 | 339 | Cs | -334.168348 | ||||
| 36 | C2 | -28.936290 | 112 | C1 | -102.135683 | 188 | Cs | -178.622993 | 264 | Cs | -256.708139 | 340 | Cs | -335.204506 | ||||
| 37 | C3 | -29.867486 | 113 | C1 | -103.127844 | 189 | Cs | -179.622808 | 265 | Cs | -257.793258 | 341 | C1 | -336.225049 | ||||
| 38 | Th | -30.813621 | 114 | C1 | -104.154049 | 190 | C2v | -180.648732 | 266 | C1 | -258.882308 | 342 | C1 | -337.278360 | ||||
| 39 | C5 | -31.732577 | 115 | Ih | -105.278713 | 191 | Cs | -181.648203 | 267 | Ih | -260.023721 | 343 | C1 | -338.336090 | ||||
| 40 | Cs | -32.612732 | 116 | C5v | -106.241158 | 192 | C2v | -182.647633 | 268 | C5v | -260.993126 | 344 | Cs | -339.423885 | ||||
| 41 | C1 | -33.536249 | 117 | C2v | -107.202779 | 193 | Cs | -183.646713 | 269 | C2v | -261.969150 | 345 | Cs | -340.442241 | ||||
| 42 | D2 | -34.452186 | 118 | C3v | -108.163440 | 194 | C2v | -184.645759 | 270 | Cs | -262.958822 | 346 | C1 | -341.488716 | ||||
| 43 | C2 | -35.374925 | 119 | C2 | -109.127146 | 195 | Cs | -185.644477 | 271 | C2v | -263.945734 | 347 | Cs | -342.556830 | ||||
| 44 | C2v | -36.292037 | 120 | C1 | -110.097895 | 196 | C1 | -186.660172 | 272 | Cs | -264.916503 | 348 | C5v | -343.645747 | ||||
| 45 | C1 | -37.204670 | 121 | C2 | -111.065958 | 197 | Cs | -187.689574 | 273 | C2 | -265.911936 | 349 | Cs | -344.645283 | ||||
| 46 | C2v | -38.179412 | 122 | C1 | -112.031554 | 198 | Cs | -188.707167 | 274 | C1 | -266.895916 | 350 | Cs | -345.644816 | ||||
| 47 | C1 | -39.094801 | 123 | C2v | -113.036508 | 199 | C1 | -189.757184 | 275 | Cs | -267.896955 | 351 | Cs | -346.650848 | ||||
| 48 | Cs | -40.061827 | 124 | Cs | -114.036009 | 200 | Cs | -190.808643 | 276 | C3v | -268.951598 | 352 | C1 | -347.682270 | ||||
| 49 | C5v | -41.053345 | 125 | C2v | -115.035361 | 201 | C3v | -191.893935 | 277 | Cs | -269.978850 | 353 | Cs | -348.717613 | ||||
| 50 | Cs | -42.042000 | 126 | Cs | -116.034602 | 202 | Cs | -192.893580 | 278 | Cs | -271.004379 | 354 | Cs | -349.749960 | ||||
| 51 | C2v | -43.033200 | 127 | C1 | -117.069215 | 203 | Cs | -193.920265 | 279 | Cs | -272.047936 | 355 | Cs | -350.838259 | ||||
| 52 | C3v | -44.024237 | 128 | C3v | -118.119727 | 204 | C1 | -194.919913 | 280 | C1 | -273.052237 | 356 | Cs | -351.846583 | ||||
| 53 | C2v | -45.015142 | 129 | Cs | -119.119204 | 205 | Cs | -195.946284 | 281 | C1 | -274.105529 | 357 | C1 | -352.861879 | ||||
| 54 | C5v | -46.008593 | 130 | C5v | -120.136159 | 206 | Cs | -196.945939 | 282 | Cs | -275.160064 | 358 | C1 | -353.870347 | ||||
| 55 | Ih | -47.004771 | 131 | Cs | -121.157626 | 207 | C3v | -197.971967 | 283 | C1 | -276.163362 | 359 | C1 | -354.869904 | ||||
| 56 | C3v | -47.842109 | 132 | Cs | -122.222701 | 208 | Cs | -198.971078 | 284 | C1 | -277.216009 | 360 | C1 | -355.872252 | ||||
| 57 | C2v | -48.724602 | 133 | Cs | -123.289634 | 209 | Cs | -199.970078 | 285 | C3v | -278.271572 | 361 | Cs | -356.940569 | ||||
| 58 | C2 | -49.599248 | 134 | C1 | -124.367897 | 210 | C3v | -200.968991 | 286 | C2v | -279.374444 | 362 | Cs | -358.029282 | ||||
| 59 | C2v | -50.552826 | 135 | Ih | -125.506010 | 211 | Cs | -201.967658 | 287 | C2v | -280.441986 | 363 | C1 | -359.037397 | ||||
| 60 | Cs | -51.544278 | 136 | C5v | -126.505380 | 212 | C1 | -202.984958 | 288 | Cs | -281.466409 | 364 | C1 | -360.070924 | ||||
| 61 | Td | -52.535993 | 137 | D5d | -127.504743 | 213 | C2v | -204.007998 | 289 | C1 | -282.536643 | 365 | C1 | -361.107626 | ||||
| 62 | C2 | -53.409482 | 138 | C3v | -128.504089 | 214 | Cs | -205.055430 | 290 | C1 | -283.608206 | 366 | Cs | -362.155166 | ||||
| 63 | C1 | -54.341339 | 139 | C2v | -129.503330 | 215 | Cs | -206.103880 | 291 | C1 | -284.693241 | 367 | C1 | -363.192039 | ||||
| 64 | C1 | -55.240001 | 140 | Cs | -130.502458 | 216 | C2v | -207.188824 | 292 | C5v | -285.830935 | 368 | C1 | -364.233187 | ||||
| 65 | C2 | -56.178877 | 141 | C2 | -131.501553 | 217 | C1 | -208.188642 | 293 | C1 | -286.854852 | 369 | C2v | -365.292560 | ||||
| 66 | C2v | -57.123389 | 142 | Cs | -132.500563 | 218 | C1 | -209.215265 | 294 | C1 | -287.925582 | 370 | C1 | -366.329379 | ||||
| 67 | C1 | -58.099835 | 143 | C2v | -133.499539 | 219 | C1 | -210.215082 | 295 | C1 | -288.997437 | 371 | Cs | -367.366212 | ||||
| 68 | C1 | -59.090688 | 144 | C3v | -134.498465 | 220 | C2 | -211.241598 | 296 | C1 | -290.082339 | 372 | C1 | -368.402982 | ||||
| 69 | C5 | -60.082573 | 145 | D5d | -135.497331 | 221 | C1 | -212.240959 | 297 | Ih | -291.223679 | 373 | C3v | -369.447482 | ||||
| 70 | C5 | -61.078013 | 146 | C5v | -136.496139 | 222 | C1 | -213.267139 | 298 | C5v | -292.222960 | 374 | Cs | -370.497622 | ||||
| 71 | C5 | -62.072403 | 147 | Ih | -137.494938 | 223 | C1 | -214.266485 | 299 | D5d | -293.222239 | 375 | Cs | -371.547688 | ||||
| 72 | C2 | -62.977542 | 148 | Cs | -138.362605 | 224 | C2v | -215.292531 | 300 | C3v | -294.221507 | 376 | C3v | -372.597681 | ||||
| 73 | C1 | -63.918515 | 149 | Cs | -139.307875 | 225 | Cs | -216.291524 | 301 | C1 | -295.220687 | 377 | C1 | -373.635352 | ||||
| 74 | C2h | -64.889830 | 150 | C3v | -140.293953 | 226 | Cs | -217.297423 | 302 | Cs | -296.219777 | 378 | C1 | -374.685345 | ||||
| 75 | C1 | -65.797202 | 151 | Cs | -141.229288 | 227 | C1 | -218.316685 | 303 | C1 | -297.218855 | 379 | C1 | -375.721583 | ||||
| 76 | C1 | -66.747888 | 152 | C2v | -142.205517 | 228 | Cs | -219.328040 | 304 | Cs | -298.217849 | |||||||
| 77 | C1 | -67.730007 | 153 | Cs | -143.204435 | 229 | Cs | -220.375849 | 305 | C2v | -299.216831 | |||||||
| 78 | Cs | -68.716377 | 154 | C2v | -144.203256 | 230 | C1 | -221.393072 | 306 | C3v | -300.215735 |
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